N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide

C13H16N4OS2 — CID 95931836

IUPACN-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide
SMILESO=C(NN=C1SCCS1)c1cc(N2CCCC2)ccn1
InChIInChI=1S/C13H16N4OS2/c18-12(15-16-13-19-7-8-20-13)11-9-10(3-4-14-11)17-5-1-2-6-17/h3-4,9H,1-2,5-8H2,(H,15,18)
InChIKeyJMGLHYUVTUFMGX-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.16
Rot. Bonds3

About N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide

N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide (PubChem CID 95931836) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide
PubChem CID95931836
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC NameN-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide
SMILESO=C(NN=C1SCCS1)c1cc(N2CCCC2)ccn1
InChIInChI=1S/C13H16N4OS2/c18-12(15-16-13-19-7-8-20-13)11-9-10(3-4-14-11)17-5-1-2-6-17/h3-4,9H,1-2,5-8H2,(H,15,18)
InChIKeyJMGLHYUVTUFMGX-UHFFFAOYSA-N
XLogP2.16
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide?
The IUPAC name of N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide (CID 95931836) is N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide?
The canonical SMILES for N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide is O=C(NN=C1SCCS1)c1cc(N2CCCC2)ccn1.
What is the InChIKey of N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide?
The InChIKey is JMGLHYUVTUFMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c18-12(15-16-13-19-7-8-20-13)11-9-10(3-4-14-11)17-5-1-2-6-17/h3-4,9H,1-2,5-8H2,(H,15,18).
What are the key properties of N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide?
N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide has a molecular weight of 308.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dithiolan-2-ylideneamino)-4-pyrrolidin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 95931836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).